5F1U
biomimetic design results in a potent allosteric inhibitor of dihydrodipicolinate synthase from Campylobacter jejuni
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CLSI BEAMLINE 08ID-1 |
| Synchrotron site | CLSI |
| Beamline | 08ID-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-03-01 |
| Detector | RAYONIX MX300-HS |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 79.590, 96.780, 145.980 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.390 - 2.350 |
| R-factor | 0.1735 |
| Rwork | 0.171 |
| R-free | 0.22930 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ler |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.834 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.410 |
| High resolution limit [Å] | 2.350 | 2.350 |
| Rmerge | 0.167 | 0.952 |
| Rmeas | 0.324 | 18.744 |
| Total number of observations | 839254 | |
| Number of reflections | 47688 | 5464 |
| <I/σ(I)> | 11.71 | 3.56 |
| Completeness [%] | 100.0 | 99.9 |
| Redundancy | 8.22 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 288 | 30% PEG 4000, 0.28 M NaAct, 0.1 mM TRIS |
